Modeling on Hydrogen Storage Properties in Nanostructured Materials by High Performance Computing

Title
Modeling on Hydrogen Storage Properties in Nanostructured Materials by High Performance Computing
Authors
히로시 미즈세키
Keywords
multiscale; high performance computing
Issue Date
2014-06
Publisher
International Conference on Computational & Experimental Engineering and Sciences, ICCES2014
Abstract
There have also been numerous experimental studies on the hydrogen storage capacity of the surfaces of nanoscale materials for molecular hydrogen. Nevertheless, there are questions that remain regarding the properties of relatively simple storage systems, and these need to be answered. With interest remaining steady throughout the last decade, rapid progress in computer simulation for hydrogen storage materials has been made in this time, stimulated by successes on the experimental front. Due to their low density, organic nanostructured materials have been considered to be promising candidates for the storage of hydrogen. As regards hydrogen adsorption in nanoscale materials, first principles calculations can be extremely useful for understanding the properties of the adsorption process and give insight into the phenomenon. In this presentation we will present a brief summary of hydrogen storage technology in general and focus on the results of first principles calculations for nanoscale materials, such as graphene, BN sheet, carbon materials, and nanostructured nanomaterials. These results showed that the binding energy between the hydrogen molecules and the storage material can be controlled by the doping of alkali metals such as lithium, sodium, and potassium.
URI
http://pubs.kist.re.kr/handle/201004/48526
Appears in Collections:
KIST Publication > Conference Paper
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